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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for Be(OH)2 (Beryllium hydroxide)
1A C2
1910171554
InChI=1S/Be.2H2O/h;2*1H2/q+2;;/p-2 INChIKey=
B2PLYP/6-31G(2df,p)
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Be1 |
0.0000 |
0.0000 |
-0.0117 |
|
0.0000 |
0.0000 |
-0.0117 |
O2 |
0.0000 |
1.4218 |
-0.0538 |
|
1.4211 |
0.0435 |
-0.0538 |
O3 |
0.0000 |
-1.4218 |
-0.0538 |
|
-1.4211 |
-0.0435 |
-0.0538 |
H4 |
0.5619 |
1.9998 |
0.4536 |
|
1.9817 |
0.6228 |
0.4536 |
H5 |
-0.5619 |
-1.9998 |
0.4536 |
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-1.9817 |
-0.6228 |
0.4536 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 |
|
1.4224 |
1.4224 |
2.1287 |
2.1287 |
O2 |
1.4224 |
| 2.8436 |
0.9525 |
3.5044 |
O3 |
1.4224 |
2.8436 |
| 3.5044 |
0.9525 |
H4 |
2.1287 |
0.9525 |
3.5044 |
| 4.1545 |
H5 |
2.1287 |
3.5044 |
0.9525 |
4.1545 |
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Maximum atom distance is 4.1545Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
Be1 |
O3 |
176.614 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
126.217 |
|
Be1 |
O3 |
H5 |
126.217 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.